5-tert-butyl-1-hydroxytriazole

C6H11N3O — CID 58507521

IUPAC5-tert-butyl-1-hydroxytriazole
SMILESCC(C)(C)c1cnnn1O
InChIInChI=1S/C6H11N3O/c1-6(2,3)5-4-7-8-9(5)10/h4,10H,1-3H3
InChIKeyBGDWUZKGNXYTFT-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.81
Rot. Bonds

About 5-tert-butyl-1-hydroxytriazole

5-tert-butyl-1-hydroxytriazole (PubChem CID 58507521) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 5-tert-butyl-1-hydroxytriazole.

Molecular Properties

Compound Name5-tert-butyl-1-hydroxytriazole
PubChem CID58507521
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name5-tert-butyl-1-hydroxytriazole
SMILESCC(C)(C)c1cnnn1O
InChIInChI=1S/C6H11N3O/c1-6(2,3)5-4-7-8-9(5)10/h4,10H,1-3H3
InChIKeyBGDWUZKGNXYTFT-UHFFFAOYSA-N
XLogP0.81
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-hydroxytriazole?
The IUPAC name of 5-tert-butyl-1-hydroxytriazole (CID 58507521) is 5-tert-butyl-1-hydroxytriazole.
What is the SMILES notation for 5-tert-butyl-1-hydroxytriazole?
The canonical SMILES for 5-tert-butyl-1-hydroxytriazole is CC(C)(C)c1cnnn1O.
What is the InChIKey of 5-tert-butyl-1-hydroxytriazole?
The InChIKey is BGDWUZKGNXYTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-6(2,3)5-4-7-8-9(5)10/h4,10H,1-3H3.
What are the key properties of 5-tert-butyl-1-hydroxytriazole?
5-tert-butyl-1-hydroxytriazole has a molecular weight of 141.17 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-hydroxytriazole is sourced from PubChem (CID 58507521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).